faq:kpoints
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faq:kpoints [2016/01/21 10:16] – ibethune | faq:kpoints [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== Which features are working with k-point sampling in CP2K? ====== | ====== Which features are working with k-point sampling in CP2K? ====== | ||
- | Since CP2K 3.0 (Dec 2015) and it is possible to carry out DFT calculations with multiple k-points in CP2K. However, there are several features / combinations that are not yet implemented. | + | Since CP2K 3.0 (Dec 2015) it is possible to carry out DFT calculations with multiple k-points in CP2K. However, there are several features / combinations that are not yet implemented. |
==== Working Functionality ==== | ==== Working Functionality ==== | ||
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* Single-point energy calculations with LDA/GGA XC functionals using both GPW and GAPW methods. | * Single-point energy calculations with LDA/GGA XC functionals using both GPW and GAPW methods. | ||
* Forces and stresses are implemented (but not well tested). | * Forces and stresses are implemented (but not well tested). | ||
+ | * MONKHORST-PACK, | ||
+ | * Printing of eigenvalues per k-point / band structures | ||
==== Restrictions ==== | ==== Restrictions ==== | ||
- | * Printing of eigenvalues per k-point / band structures is not yet implemented | ||
- | * Restarting calculations is not available | ||
* Propagation of the wavefunctions/ | * Propagation of the wavefunctions/ | ||
* MO derivatives are not available - i.e. OT with k-points is not supported, only DIAGONALIZATION. | * MO derivatives are not available - i.e. OT with k-points is not supported, only DIAGONALIZATION. | ||
+ | * Only FULL_GRIDs of kpoints may be used, no reduction due to symmetry is supported. |
faq/kpoints.1453371391.txt.gz · Last modified: 2020/08/21 10:15 (external edit)